ChemSpider 2D Image | 2-[(6-Amino-4-oxo-5-phenyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(4-methoxyphenyl)acetamide | C19H18N4O3S

2-[(6-Amino-4-oxo-5-phenyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(4-methoxyphenyl)acetamide

  • Molecular FormulaC19H18N4O3S
  • Average mass382.436 Da
  • Monoisotopic mass382.109955 Da
  • ChemSpider ID856952

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-[(6-Amino-4-oxo-5-phenyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(4-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(6-Amino-4-oxo-5-phenyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(4-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-[(6-Amino-4-oxo-5-phényl-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(4-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(6-amino-1,4-dihydro-4-oxo-5-phenyl-2-pyrimidinyl)thio]-N-(4-methoxyphenyl)- [ACD/Index Name]
2-(4-Amino-6-oxo-5-phenyl-1,6-dihydro-pyrimidin-2-ylsulfanyl)-N-(4-methoxy-phenyl)-acetamide
2-[(4-amino-6-hydroxy-5-phenylpyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
2-[(4-amino-6-oxo-5-phenyl-1,6-dihydro-2-pyrimidinyl)sulfanyl]-N-(4-methoxyphenyl)acetamide
2-[(4-AMINO-6-OXO-5-PHENYL-1H-PYRIMIDIN-2-YL)SULFANYL]-N-(4-METHOXYPHENYL)ACETAMIDE
2-[(4-AMINO-6-OXO-5-PHENYL-3H-PYRIMIDIN-2-YL)SULFANYL]-N-(4-METHOXYPHENYL)ACETAMIDE
2-[(6-amino-4-keto-5-phenyl-1H-pyrimidin-2-yl)thio]-N-(4-methoxyphenyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-081/42859216 [DBID]
BAS 09623715 [DBID]
MLS000067340 [DBID]
SMR000124819 [DBID]
ZINC00640428 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.672
    Molar Refractivity: 104.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.06
    ACD/LogD (pH 5.5): 1.60
    ACD/BCF (pH 5.5): 9.73
    ACD/KOC (pH 5.5): 177.19
    ACD/LogD (pH 7.4): 1.49
    ACD/BCF (pH 7.4): 7.52
    ACD/KOC (pH 7.4): 136.93
    Polar Surface Area: 131 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 56.3±7.0 dyne/cm
    Molar Volume: 278.4±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  702.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.54E-017  (Modified Grain method)
    Subcooled liquid VP: 1.39E-013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  611.8
       log Kow used: 0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10290 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.847E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (KowWin est)
  Log Kaw used:  -17.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1895
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2881  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6267  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0533
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0708
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.85E-011 Pa (1.39E-013 mm Hg)
  Log Koa (Koawin est  ): 18.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E+005 
       Octanol/air (Koa) model:  3.54E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.9358 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.079 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.231E+004
      Log Koc:  4.965 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.583E+015  hours   (3.159E+014 days)
    Half-Life from Model Lake : 8.272E+016  hours   (3.447E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.99e-005       1.85         1000       
   Water     41.2            900          1000       
   Soil      58.7            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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